Ba2CrCd(CO3)4

Alexandria ALEX

Alex-ID: agm010226795 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2CrCd(CO3)4

Alex-ID

agm010226795

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

281.98

Å³

Cell a

5.2438

Cell b

6.7915

Cell c

8.3908

α angle

70.85

β angle

92.15

γ angle

89.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2CrCd(CO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0286

eV/atom

Formation energy

-2.2453

eV/atom

Corrected total energy

-155.6923

Raw total energy

-145.2518

Electronic Structure

Indirect band gap

2.4485

Direct band gap

2.4922

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC2D4E12_19_spg2

Decomposition

CdCO3 BaCO3 Cr2O3 C CO2

Computed at

2024-05-11 01:32:34.311519

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010226795).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010226795
data_agm010226795
_cell_length_a     5.24382
_cell_length_b     6.79148
_cell_length_c     8.39082
_cell_angle_alpha  70.84787
_cell_angle_beta   92.14915
_cell_angle_gamma  89.21664
_cell_volume       281.97987
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  C1 C 0.99293 0.53132 0.74386 1.00000
  C2 C 0.47805 0.97284 0.74587 1.00000
  C3 C 0.00707 0.46868 0.25614 1.00000
  C4 C 0.52195 0.02716 0.25413 1.00000
  O1 O 0.56244 0.84740 0.89372 1.00000
  O2 O 0.91732 0.68045 0.60630 1.00000
  O3 O 0.76584 0.51354 0.22222 1.00000
  O4 O 0.76841 0.01730 0.28823 1.00000
  O5 O 0.23416 0.48646 0.77778 1.00000
  O6 O 0.23159 0.98270 0.71177 1.00000
  O7 O 0.17624 0.58312 0.16142 1.00000
  O8 O 0.36607 0.90991 0.35496 1.00000
  O9 O 0.08268 0.31955 0.39370 1.00000
  O10 O 0.43756 0.15260 0.10628 1.00000
  O11 O 0.82376 0.41688 0.83858 1.00000
  O12 O 0.63393 0.09009 0.64504 1.00000

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